PC-Compounds ::= { { id { id cid 54648219 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35 }, aid2 { 10, 11, 8, 13, 15, 49, 19, 18, 21, 22, 19, 23, 50, 8, 9, 12, 36, 10, 37, 11, 38, 39, 15, 40, 14, 41, 13, 16, 17, 19, 42, 43, 44, 45, 18, 46, 20, 47, 20, 48, 51, 52, 53, 54, 55, 56, 24, 57, 58, 25, 26, 27, 59, 28, 60, 29, 61, 29, 62, 30, 31, 32, 33, 63, 34, 64, 35, 65, 35, 66, 67 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 7, above 8, top 9, bottom 12, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 2, top 10, bottom 7, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 15, bottom 8, below 40, parity counterclockwise, type tetrahedral }, tetrahedral { center 11, above 1, top 14, bottom 9, below 41, parity counterclockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67 }, conformers { { x { { -10335, 10, -4 }, { -23325, 10, -4 }, { 13811, 10, -4 }, { -37, 10, -3 }, { -58103, 10, -4 }, { -2059, 10, -4 }, { -35791, 10, -4 }, { -22781, 10, -4 }, { -34589, 10, -4 }, { -9953, 10, -4 }, { -21121, 10, -4 }, { -38835, 10, -4 }, { -31674, 10, -4 }, { -19637, 10, -4 }, { 2329, 10, -4 }, { -47732, 10, -4 }, { -33034, 10, -4 }, { -49159, 10, -4 }, { -6369, 10, -4 }, { -41873, 10, -4 }, { -65756, 10, -4 }, { -59776, 10, -4 }, { 10299, 10, -4 }, { 21834, 10, -4 }, { 32886, 10, -4 }, { 21496, 10, -4 }, { 43598, 10, -4 }, { 32207, 10, -4 }, { 43259, 10, -4 }, { 54374, 10, -4 }, { 64961, 10, -4 }, { 54506, 10, -4 }, { 7568, 10, -3 }, { 65223, 10, -4 }, { 7581, 10, -3 }, { -43722, 10, -4 }, { -22435, 10, -4 }, { -42841, 10, -4 }, { -35642, 10, -4 }, { -835, 10, -3 }, { -20418, 10, -4 }, { -27549, 10, -4 }, { -20689, 10, -4 }, { 3423, 10, -4 }, { 1771, 10, -4 }, { -53335, 10, -4 }, { -274, 10, -2 }, { -42794, 10, -4 }, { 2151, 10, -3 }, { -7727, 10, -4 }, { -72147, 10, -4 }, { -59181, 10, -4 }, { -72412, 10, -4 }, { -67021, 10, -4 }, { -6357, 10, -3 }, { -50363, 10, -4 }, { 8911, 10, -4 }, { 12181, 10, -4 }, { 33285, 10, -4 }, { 12965, 10, -4 }, { 52135, 10, -4 }, { 31783, 10, -4 }, { 65017, 10, -4 }, { 46332, 10, -4 }, { 83923, 10, -4 }, { 65327, 10, -4 }, { 84154, 10, -4 } }, y { { 7984, 10, -4 }, { -2431, 10, -3 }, { -4494, 10, -4 }, { 33939, 10, -4 }, { -3748, 10, -4 }, { 2482, 10, -3 }, { -4909, 10, -4 }, { -12934, 10, -4 }, { 9811, 10, -4 }, { -4942, 10, -4 }, { 1624, 10, -3 }, { -8584, 10, -4 }, { -2005, 10, -3 }, { 20437, 10, -4 }, { -12185, 10, -4 }, { -3053, 10, -4 }, { -26363, 10, -4 }, { -9185, 10, -4 }, { 27215, 10, -4 }, { -20768, 10, -4 }, { 8143, 10, -4 }, { -10048, 10, -4 }, { 30098, 10, -4 }, { 2076, 10, -3 }, { 24996, 10, -4 }, { 7847, 10, -4 }, { 16317, 10, -4 }, { -831, 10, -4 }, { 3403, 10, -4 }, { -5595, 10, -4 }, { -5938, 10, -4 }, { -13924, 10, -4 }, { -14612, 10, -4 }, { -22598, 10, -4 }, { -22942, 10, -4 }, { -9453, 10, -4 }, { -16746, 10, -4 }, { 15721, 10, -4 }, { 10284, 10, -4 }, { -3804, 10, -4 }, { 25374, 10, -4 }, { 27541, 10, -4 }, { 11833, 10, -4 }, { -22118, 10, -4 }, { -13139, 10, -4 }, { 574, 10, -3 }, { -35309, 10, -4 }, { -25796, 10, -4 }, { -9306, 10, -4 }, { 19098, 10, -4 }, { 11164, 10, -4 }, { 16652, 10, -4 }, { 6437, 10, -4 }, { -4663, 10, -4 }, { -20275, 10, -4 }, { -10155, 10, -4 }, { 31666, 10, -4 }, { 39896, 10, -4 }, { 35023, 10, -4 }, { 4427, 10, -4 }, { 19777, 10, -4 }, { -10862, 10, -4 }, { 489, 10, -4 }, { -13783, 10, -4 }, { -14881, 10, -4 }, { -29085, 10, -4 }, { -29696, 10, -4 } }, z { { 25716, 10, -4 }, { 1363, 10, -3 }, { 22151, 10, -4 }, { 12327, 10, -4 }, { -24181, 10, -4 }, { -8982, 10, -4 }, { 20892, 10, -4 }, { 22671, 10, -4 }, { 24614, 10, -4 }, { 19733, 10, -4 }, { 21297, 10, -4 }, { 6813, 10, -4 }, { 3565, 10, -4 }, { 6695, 10, -4 }, { 25207, 10, -4 }, { -2219, 10, -4 }, { -8643, 10, -4 }, { -14698, 10, -4 }, { 3984, 10, -4 }, { -17879, 10, -4 }, { -21049, 10, -4 }, { -37116, 10, -4 }, { -14291, 10, -4 }, { -12016, 10, -4 }, { -4633, 10, -4 }, { -17279, 10, -4 }, { -2515, 10, -4 }, { -1516, 10, -3 }, { -7778, 10, -4 }, { -5586, 10, -4 }, { -14663, 10, -4 }, { 56, 10, -2 }, { -12552, 10, -4 }, { 7712, 10, -4 }, { -1365, 10, -4 }, { 26996, 10, -4 }, { 32959, 10, -4 }, { 20487, 10, -4 }, { 35546, 10, -4 }, { 8945, 10, -4 }, { 27345, 10, -4 }, { 4009, 10, -4 }, { 28, 10, -4 }, { 20747, 10, -4 }, { 36102, 10, -4 }, { 733, 10, -4 }, { -11044, 10, -4 }, { -2746, 10, -3 }, { 2563, 10, -3 }, { -15173, 10, -4 }, { -29421, 10, -4 }, { -1894, 10, -3 }, { -12514, 10, -4 }, { -43328, 10, -4 }, { -36087, 10, -4 }, { -42724, 10, -4 }, { -25047, 10, -4 }, { -9757, 10, -4 }, { -463, 10, -4 }, { -2308, 10, -3 }, { 3266, 10, -4 }, { -19337, 10, -4 }, { -23435, 10, -4 }, { 12773, 10, -4 }, { -19618, 10, -4 }, { 16422, 10, -4 }, { 279, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0341DD9B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1192163, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 61187, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10369192 42 12901549014352964813", "10483366 6 17895468133994997653", "10622 236 18198628924163239062", "10677394 325 18045206164585112493", "10842051 180 13398335932671432885", "11135609 201 10231744575175400668", "11227150 75 17344606335615432199", "11720765 8 18199457952152865205", "12373685 5 17988923396477127568", "13782708 43 17846504708262537902", "14068700 675 17846492642860652917", "14347329 18 15140957387664195478", "15052358 14 17676482852286346277", "15119646 57 11819293160570397774", "15163728 17 13334728042153063361", "18393751 57 11887951068686862285", "19315092 285 17346597508370983608", "20156587 76 17416943132687088413", "21033648 29 16298388011031738674", "21223535 225 18189053105914679501", "21458453 9 13469841623269244406", "23536364 44 17821447954123440149", "23559900 14 18114757048121149408", "392239 28 13398618451272559244", "4280585 95 16702014297335091511", "437795 139 17130696374733989487", "4394409 98 18334856095604706143", "469060 322 17418098706238155581", "50009960 94 14547303649900474445", "508180 173 17894904131569223965", "5937810 71 10879121663593478898" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68684, 10, -2 }, { 1795, 10, -2 }, { 34, 10, -1 }, { 318, 10, -2 }, { 2112, 10, -2 }, { 167, 10, -2 }, { -8, 10, -2 }, { -1241, 10, -2 }, { -1234, 10, -2 }, { 129, 10, -2 }, { 4, 10, -2 }, { -563, 10, -2 }, { -46, 10, -2 }, { -155, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1495003, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3735, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 29, 48, 158, 141, 103, 121, 146, 51, 124, 31, 6, 143, 154, 123, 56, 37, 142, 144, 65, 166, 111, 165, 40, 153, 136, 73, 75, 163, 87, 132, 57, 25, 13, 90, 99, 79, 94, 61, 53, 92, 100, 15, 98, 170, 70, 78, 167, 19, 34, 86, 64, 150, 106, 30, 33, 49, 82, 32, 96, 21, 71, 58, 127, 120, 26, 45, 164, 152, 9, 140, 118, 83, 8, 39, 171, 17, 119, 76, 14, 28, 23, 172, 145, 18, 117, 84, 16, 110, 68, 122, 62, 102, 77, 130, 55, 135, 27, 36, 47, 24, 42, 161, 95, 85, 44, 159, 11, 126, 88, 54, 129, 50, 81, 93, 35, 104, 63, 162, 134, 169, 115, 109, 59, 137, 69, 41, 38, 108, 20, 107, 114, 74, 97, 148, 10, 22, 2, 156, 46, 157, 155, 66, 80, 116, 128, 105, 168, 72, 138, 125, 139, 149, 160, 112, 133, 4, 101, 131, 43, 60, 89, 147, 174, 173, 3, 7, 151, 113, 52, 91, 5, 12, 67 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "46", "1 -0.56", "10 0.28", "11 0.28", "12 -0.14", "13 0.08", "14 0.06", "15 0.28", "16 -0.15", "17 -0.15", "18 0.1", "19 0.57", "2 -0.36", "20 -0.15", "21 0.37", "22 0.37", "23 0.44", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "3 -0.68", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.57", "46 0.15", "47 0.15", "48 0.15", "49 0.4", "5 -0.84", "50 0.37", "59 0.15", "6 -0.73", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "7 0.14", "8 0.28" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 9, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 6 donor", "5 2 7 8 12 13 rings", "6 1 7 8 9 10 11 rings", "6 12 13 16 17 18 20 rings", "6 24 25 26 27 28 29 rings", "6 30 31 32 33 34 35 rings" } } }, count { heavy-atom 35, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }